2,4,6-Triisobutyl-1,3,5-trioxane
| Common Name: |
2,4,6-Triisobutyl-1,3,5-trioxane |
| IUPAC Name: |
2,4,6-tris(2-methylpropyl)-1,3,5-trioxane |
| Molecular Formula: |
C15H30O3 |
| SMILES: |
CC(C)CC1OC(OC(O1)CC(C)C)CC(C)C |
| Inchi: |
1S/C15H30O3/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-15H,7-9H2,1-6H3 |
| Inchi Key: |
SBVHSWJZXOYLFE-UHFFFAOYSA-N |
| Cas No: |
68165-40-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
258.40 |
| Mass (g/mol) |
258.219 |
| Molar Refractivity |
75.36 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
27.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
0.21 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.166 |
| iLOGP |
3.94 |
| XLOGP3 |
5.11 |
| WLOGP |
4.17 |
| MLOGP |
2.82 |
| ESOL Log S |
-4.27 |
| ESOL Solubility (mg/ml) |
0.014 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.44 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.93 |
| Silicos-IT Solubility (mg/ml) |
0.31 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.699 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.404 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
